MMsINC Database Search


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MMsINC code: MMs02027933

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1NC(=O)c1ccc(OCCCCC)cc1)cccc2

InChI:

InChI=1/C25H24N2O3/c1-2-3-8-17-29-19-15-13-18(14-16-19)24(28)26-21-10-5-4-9-20(21)25-27-22-11-6-7-12-23(22)30-25/h4-7,9-16H,2-3,8,17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.243 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -8.28034	SlogP: 6.3161	Reactive groups: 0

Topological Properties
Globularity: 0.016557	Sterimol/B1: 2.53418	Sterimol/B2: 3.72274	Sterimol/B3: 6.23085
Sterimol/B4: 7.35439	Sterimol/L: 20.447

Surface and Volume Properties
Accessible surface: 719.971	Positive charged surface: 444.449	Negative charged surface: 275.522	Volume: 397.5
Hydrophobic surface: 629.886	Hydrophilic surface: 90.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.